RDKit
Open-source cheminformatics and machine learning.
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RDKit::RascalMCES::details Namespace Reference

Classes

struct  ClusNode
 

Functions

RDKIT_RASCALMCES_EXPORT double tier1Sim (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, std::map< int, std::vector< std::pair< int, int > > > &degSeqs1, std::map< int, std::vector< std::pair< int, int > > > &degSeqs2)
 
RDKIT_RASCALMCES_EXPORT double tier2Sim (const ROMol &mol1, const ROMol &mol2, const std::map< int, std::vector< std::pair< int, int > > > &degSeqs1, const std::map< int, std::vector< std::pair< int, int > > > &degSeqs2, const std::vector< unsigned int > &bondLabels1, const std::vector< unsigned int > &bondLabels2)
 
RDKIT_RASCALMCES_EXPORT void getBondLabels (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, const RascalOptions &opts, std::vector< unsigned int > &bondLabels1, std::vector< unsigned int > &bondLabels2)
 
std::vector< std::vector< ClusNode > > buildProximityGraph (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts)
 
RDKIT_RASCALMCES_EXPORT bool resultCompare (const RascalResult &res1, const RascalResult &res2)
 
RDKIT_RASCALMCES_EXPORT void extractClique (const std::vector< unsigned int > &clique, const std::vector< std::pair< int, int > > &vtxPairs, bool swapped, std::vector< std::pair< int, int > > &bondMatches)
 
RDKIT_RASCALMCES_EXPORT void cleanSmarts (std::string &smarts, const std::string &equivalentAtoms)
 
RDKIT_RASCALMCES_EXPORT void printBondMatches (const RascalResult &res, std::ostream &os)
 
RDKIT_RASCALMCES_EXPORT void printAtomMatches (const RascalResult &res, std::ostream &os)
 
RDKIT_RASCALMCES_EXPORT void printScores (const RascalResult &res, std::ostream &os)
 
RDKIT_RASCALMCES_EXPORT double johnsonSimilarity (const std::vector< std::pair< int, int > > &bondMatches, const std::vector< std::pair< int, int > > &atomMatches, const RDKit::ROMol &mol1, const RDKit::ROMol &mol2)
 

Function Documentation

◆ buildProximityGraph()

std::vector< std::vector< ClusNode > > RDKit::RascalMCES::details::buildProximityGraph ( const std::vector< std::shared_ptr< ROMol > > &  mols,
const RascalClusterOptions clusOpts 
)

◆ cleanSmarts()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::cleanSmarts ( std::string &  smarts,
const std::string &  equivalentAtoms 
)

◆ extractClique()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::extractClique ( const std::vector< unsigned int > &  clique,
const std::vector< std::pair< int, int > > &  vtxPairs,
bool  swapped,
std::vector< std::pair< int, int > > &  bondMatches 
)

◆ getBondLabels()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::getBondLabels ( const RDKit::ROMol mol1,
const RDKit::ROMol mol2,
const RascalOptions opts,
std::vector< unsigned int > &  bondLabels1,
std::vector< unsigned int > &  bondLabels2 
)

◆ johnsonSimilarity()

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::johnsonSimilarity ( const std::vector< std::pair< int, int > > &  bondMatches,
const std::vector< std::pair< int, int > > &  atomMatches,
const RDKit::ROMol mol1,
const RDKit::ROMol mol2 
)

◆ printAtomMatches()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printAtomMatches ( const RascalResult res,
std::ostream &  os 
)

◆ printBondMatches()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printBondMatches ( const RascalResult res,
std::ostream &  os 
)

◆ printScores()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printScores ( const RascalResult res,
std::ostream &  os 
)

◆ resultCompare()

RDKIT_RASCALMCES_EXPORT bool RDKit::RascalMCES::details::resultCompare ( const RascalResult res1,
const RascalResult res2 
)

◆ tier1Sim()

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier1Sim ( const RDKit::ROMol mol1,
const RDKit::ROMol mol2,
std::map< int, std::vector< std::pair< int, int > > > &  degSeqs1,
std::map< int, std::vector< std::pair< int, int > > > &  degSeqs2 
)

◆ tier2Sim()

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier2Sim ( const ROMol mol1,
const ROMol mol2,
const std::map< int, std::vector< std::pair< int, int > > > &  degSeqs1,
const std::map< int, std::vector< std::pair< int, int > > > &  degSeqs2,
const std::vector< unsigned int > &  bondLabels1,
const std::vector< unsigned int > &  bondLabels2 
)